The invention relates to the field of
crude oil produced liquid ground gathering and
transportation treatment and oilfield chemical calculation, and particularly discloses a
shale oil demulsifier screening and compounding method based on
molecular dynamics simulation. The method comprises the following steps: firstly, constructing a standardized oil-water interface
molecular model containing
asphaltene,
colloid and a
demulsifier to be evaluated on the basis of
shale oil produced liquid components; then,
molecular dynamics simulation is carried out under 313 K and 353 K respectively, and a
system balance trajectory is obtained; extracting and calculating two key microcosmic indexes from the trajectory, wherein the two key microcosmic indexes comprise the difference E of unit area interface
binding energy of a
demulsifier and
asphaltene /
colloid and the thermally induced
diffusion enhancement rate gamma calculated based on
asphaltene and
colloid diffusion coefficients; and finally, associating the microscopic index with the
dehydration rate measured by a macroscopic
bottle test experiment, establishing a demulsifier
performance prediction criterion taking a high E (absolute value) and a high gamma value as a core, and performing classification and rational compounding guidance on the demulsifier according to the criterion. According to the method, rapid and low-cost virtual pre-screening and sorting of the demulsifier performance are realized by using microscopic
simulation indexes. The embodiment shows that the demulsifier AR (robust adsorption type) and the demulsifier PR (strong disturbance type) can be compounded according to the
mass ratio of 1: 1 based on the criterion, the
dehydration rate of the demulsifier at the temperature of 70 DEG C and the concentration of 400 ppm reaches 77.52% and is remarkably superior to that of a
single component and other compounding, the accuracy of the prediction criterion and the application value in guiding dominant compounding are verified, and the prediction criterion has a wide application prospect. And a new strategy is provided for
rational design and efficient screening of the
shale oil demulsifier.